============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 3 1.000 -8.054 -11.065 -6.994 -99.200 -91.000 TRP 13 1.040 -5.577 -6.574 13.652 -99.200 -91.000 TRP6 13 1.020 -7.400 -7.140 15.029 -99.200 -91.000 PHE 20 1.000 1.665 -7.822 6.156 -99.200 -91.000 HIS 36 0.900 -8.506 4.440 0.945 -99.200 -91.000 TYR 41 0.840 -1.935 1.928 -2.060 -99.200 -91.000 HIS 47 0.900 12.830 9.388 -3.989 -99.200 -91.000 TYR 57 0.840 -5.252 5.986 5.368 -99.200 -91.000 HIS 67 0.900 12.386 12.317 -0.334 -99.200 -91.000 TRP 69 1.040 3.842 4.928 2.522 -99.200 -91.000 TRP6 69 1.020 4.587 5.927 4.525 -99.200 -91.000 PHE 71 1.000 -2.075 5.567 -4.963 -99.200 -91.000 HIS 77 0.900 -0.111 10.237 -13.014 -99.200 -91.000 TYR 89 0.840 0.259 -4.740 -7.488 -99.200 -91.000 TYR 99 0.840 -7.122 -15.925 -0.632 -99.200 -91.000 HIS 111 0.900 11.481 -3.884 -6.377 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjgA7 MET 1 HA 0.02 -0.20 0.15 -0.75 4.52 3.73 1sjgA7 MET 1 HB2 0.04 0.03 0.04 -0.04 2.15 2.21 1sjgA7 MET 1 HB3 0.02 -0.03 -0.05 -0.04 2.03 1.93 1sjgA7 MET 1 HG2 0.01 -0.05 0.02 -0.04 2.63 2.57 1sjgA7 MET 1 HG3 0.02 0.01 0.03 -0.04 2.56 2.57 1sjgA7 MET 1 HE3 0.00 -0.00 0.00 -0.04 2.10 2.07 1sjgA7 SER 2 H 0.01 -0.03 0.02 -0.55 8.46 7.92 1sjgA7 SER 2 HA -0.03 -0.15 0.40 -0.75 4.49 3.96 1sjgA7 SER 2 HB2 0.09 0.22 0.23 -0.04 3.95 4.45 1sjgA7 SER 2 HB3 0.10 -0.03 0.10 -0.04 3.93 4.05 1sjgA7 PHE 3 H -0.14 -0.12 0.06 -0.55 8.34 7.59 1sjgA7 PHE 3 HA 0.06 -0.00 -0.34 -0.75 4.62 3.59 1sjgA7 PHE 3 HB2 0.06 0.37 0.37 -0.04 3.15 3.91 1sjgA7 PHE 3 HB3 0.14 -0.08 -0.13 -0.04 3.06 2.96 1sjgA7 PHE 3 HD2 0.04 0.07 -0.34 -0.04 7.28 7.01 1sjgA7 PHE 3 HE2 0.01 0.01 -0.19 -0.04 7.38 7.17 1sjgA7 PHE 3 HZ 0.01 -0.00 -0.06 -0.04 7.32 7.22 1sjgA7 GLU 4 H 0.05 0.61 0.25 -0.55 8.60 8.96 1sjgA7 GLU 4 HA 0.02 0.35 0.92 -0.75 4.29 4.83 1sjgA7 GLU 4 HB2 -0.02 0.02 -0.09 -0.04 2.09 1.96 1sjgA7 GLU 4 HB3 -0.08 -0.09 0.06 -0.04 1.99 1.84 1sjgA7 GLU 4 HG2 -0.07 -0.09 0.02 -0.04 2.34 2.16 1sjgA7 GLU 4 HG3 -0.15 0.14 -0.09 -0.04 2.34 2.20 1sjgA7 LYS 5 H -0.52 0.20 0.12 -0.55 8.42 7.66 1sjgA7 LYS 5 HA -0.74 0.27 0.74 -0.75 4.32 3.84 1sjgA7 LYS 5 HB2 -1.28 -0.00 0.09 -0.04 1.87 0.64 1sjgA7 LYS 5 HB3 -0.40 -0.01 0.17 -0.04 1.79 1.51 1sjgA7 LYS 5 HG2 -0.32 0.06 0.05 -0.04 1.46 1.21 1sjgA7 LYS 5 HG3 -0.21 -0.05 -0.02 -0.04 1.46 1.14 1sjgA7 LYS 5 HD2 -0.24 0.01 -0.69 -0.04 1.69 0.73 1sjgA7 LYS 5 HD3 -0.16 -0.08 -0.34 -0.04 1.68 1.06 1sjgA7 LYS 5 HE2 -0.12 -0.03 -0.09 -0.04 2.99 2.71 1sjgA7 LYS 5 HE3 -0.18 -0.00 -0.09 -0.04 2.99 2.68 1sjgA7 ILE 6 H -0.26 0.45 0.48 -0.55 8.25 8.38 1sjgA7 ILE 6 HA -0.18 0.13 0.71 -0.75 4.18 4.09 1sjgA7 ILE 6 HB -0.15 -0.02 0.01 -0.04 1.89 1.69 1sjgA7 ILE 6 HG12 -0.13 -0.03 -0.17 -0.04 1.49 1.12 1sjgA7 ILE 6 HG13 -0.36 0.01 -0.23 -0.04 1.21 0.59 1sjgA7 ILE 6 HG23 -0.19 0.03 -0.11 -0.04 0.93 0.63 1sjgA7 ILE 6 HD13 -0.06 -0.03 -0.12 -0.04 0.88 0.62 1sjgA7 CYS 7 H -0.24 0.29 0.25 -0.55 8.50 8.25 1sjgA7 CYS 7 HA -0.27 0.16 0.67 -0.75 4.58 4.38 1sjgA7 CYS 7 HB2 -0.35 -0.02 -0.19 -0.04 2.97 2.37 1sjgA7 CYS 7 HB3 -0.37 -0.02 0.07 -0.04 2.97 2.60 1sjgA7 SER 8 H -0.17 0.19 0.23 -0.55 8.46 8.17 1sjgA7 SER 8 HA -0.12 0.18 1.00 -0.75 4.49 4.81 1sjgA7 SER 8 HB2 -0.09 -0.11 0.11 -0.04 3.95 3.82 1sjgA7 SER 8 HB3 -0.09 0.24 0.29 -0.04 3.93 4.33 1sjgA7 LEU 9 H -0.16 0.69 0.14 -0.55 8.37 8.49 1sjgA7 LEU 9 HA -0.28 0.23 0.34 -0.75 4.35 3.89 1sjgA7 LEU 9 HB2 -0.21 0.09 0.12 -0.04 1.64 1.60 1sjgA7 LEU 9 HB3 -0.32 -0.09 0.10 -0.04 1.64 1.29 1sjgA7 LEU 9 HG -0.68 -0.02 -0.05 -0.04 1.64 0.85 1sjgA7 LEU 9 HD13 -0.21 0.05 0.03 -0.04 0.93 0.76 1sjgA7 LEU 9 HD23 -0.25 0.04 -0.03 -0.04 0.89 0.60 1sjgA7 ASP 10 H -0.24 0.05 -0.37 -0.55 8.40 7.29 1sjgA7 ASP 10 HA -0.43 0.12 0.40 -0.75 4.63 3.97 1sjgA7 ASP 10 HB2 -0.08 -0.02 0.05 -0.04 2.71 2.61 1sjgA7 ASP 10 HB3 -0.03 -0.03 -0.02 -0.04 2.70 2.58 1sjgA7 ASP 11 H -0.12 0.37 -0.36 -0.55 8.40 7.74 1sjgA7 ASP 11 HA 0.17 0.11 0.64 -0.75 4.63 4.79 1sjgA7 ASP 11 HB2 -0.14 0.06 0.15 -0.04 2.71 2.74 1sjgA7 ASP 11 HB3 0.04 0.03 0.01 -0.04 2.70 2.74 1sjgA7 ILE 12 H -0.13 0.26 -0.14 -0.55 8.25 7.69 1sjgA7 ILE 12 HA 0.26 0.14 0.89 -0.75 4.18 4.71 1sjgA7 ILE 12 HB 0.11 0.02 -0.25 -0.04 1.89 1.73 1sjgA7 ILE 12 HG12 0.05 -0.08 -0.26 -0.04 1.49 1.16 1sjgA7 ILE 12 HG13 0.05 0.05 -0.42 -0.04 1.21 0.84 1sjgA7 ILE 12 HG23 -0.15 -0.02 -0.16 -0.04 0.93 0.56 1sjgA7 ILE 12 HD13 0.19 0.02 -0.14 -0.04 0.88 0.91 1sjgA7 TRP 13 H 0.41 0.14 0.01 -0.55 7.97 7.98 1sjgA7 TRP 13 HA 0.00 0.19 0.67 -0.75 4.62 4.73 1sjgA7 TRP 13 HB2 0.01 -0.00 -0.06 -0.04 3.23 3.15 1sjgA7 TRP 13 HB3 0.01 -0.03 0.04 -0.04 3.23 3.21 1sjgA7 TRP 13 HD1 0.03 -0.02 -0.42 -0.04 7.22 6.77 1sjgA7 TRP 13 HE1 0.01 0.40 -0.08 -0.04 10.20 10.49 1sjgA7 TRP 13 HE3 0.01 -0.04 -0.00 -0.04 7.59 7.52 1sjgA7 TRP 13 HZ2 0.00 -0.02 -0.00 -0.04 7.44 7.38 1sjgA7 TRP 13 HZ3 0.01 -0.04 -0.03 -0.04 7.13 7.03 1sjgA7 TRP 13 HH2 0.00 -0.04 -0.03 -0.04 7.19 7.08 1sjgA7 VAL 14 H 0.24 0.10 0.10 -0.55 8.24 8.13 1sjgA7 VAL 14 HA 0.07 0.32 0.42 -0.75 4.13 4.18 1sjgA7 VAL 14 HB 0.07 -0.14 -0.06 -0.04 2.12 1.96 1sjgA7 VAL 14 HG13 0.03 0.03 -0.17 -0.04 0.97 0.81 1sjgA7 VAL 14 HG23 0.15 0.01 0.06 -0.04 0.95 1.13 1sjgA7 GLY 15 H 0.02 0.74 0.49 -0.55 8.43 9.13 1sjgA7 GLY 15 HA2 0.02 -0.07 0.36 -0.51 4.01 3.81 1sjgA7 GLY 15 HA3 0.07 0.09 0.62 -0.51 4.01 4.29 1sjgA7 GLU 16 H 0.07 0.38 -0.04 -0.55 8.60 8.46 1sjgA7 GLU 16 HA 0.06 0.20 0.95 -0.75 4.29 4.74 1sjgA7 GLU 16 HB2 0.17 0.06 -0.09 -0.04 2.09 2.20 1sjgA7 GLU 16 HB3 0.10 0.01 -0.03 -0.04 1.99 2.03 1sjgA7 GLU 16 HG2 0.04 0.07 -0.09 -0.04 2.34 2.32 1sjgA7 GLU 16 HG3 0.08 0.02 -0.54 -0.04 2.34 1.86 1sjgA7 MET 17 H 0.03 0.30 0.16 -0.55 8.47 8.41 1sjgA7 MET 17 HA 0.04 0.29 1.01 -0.75 4.52 5.11 1sjgA7 MET 17 HB2 -0.03 0.34 0.12 -0.04 2.15 2.55 1sjgA7 MET 17 HB3 -0.03 -0.06 -0.06 -0.04 2.03 1.84 1sjgA7 MET 17 HG2 0.07 -0.04 -0.22 -0.04 2.63 2.40 1sjgA7 MET 17 HG3 0.07 -0.09 -0.46 -0.04 2.56 2.03 1sjgA7 MET 17 HE3 0.32 0.00 -0.17 -0.04 2.10 2.22 1sjgA7 GLU 18 H 0.04 0.61 0.26 -0.55 8.60 8.97 1sjgA7 GLU 18 HA -0.21 -0.01 0.51 -0.75 4.29 3.82 1sjgA7 GLU 18 HB2 -0.28 -0.00 -0.03 -0.04 2.09 1.74 1sjgA7 GLU 18 HB3 -0.63 0.07 0.06 -0.04 1.99 1.45 1sjgA7 GLU 18 HG2 -0.13 0.05 0.12 -0.04 2.34 2.34 1sjgA7 GLU 18 HG3 0.00 -0.04 -0.33 -0.04 2.34 1.93 1sjgA7 THR 19 H -0.30 0.04 0.15 -0.55 8.28 7.62 1sjgA7 THR 19 HA -0.14 0.20 0.93 -0.75 4.39 4.62 1sjgA7 THR 19 HB -0.22 -0.03 0.13 -0.04 4.32 4.16 1sjgA7 THR 19 HG23 -0.11 0.02 -0.11 -0.04 1.22 0.98 1sjgA7 PHE 20 H 0.03 0.75 0.44 -0.55 8.34 9.00 1sjgA7 PHE 20 HA -0.05 0.18 0.85 -0.75 4.62 4.84 1sjgA7 PHE 20 HB2 -0.06 -0.03 -0.04 -0.04 3.15 2.97 1sjgA7 PHE 20 HB3 -0.06 0.07 0.05 -0.04 3.06 3.08 1sjgA7 PHE 20 HD2 -0.04 0.00 -0.04 -0.04 7.28 7.15 1sjgA7 PHE 20 HE2 -0.02 -0.01 -0.07 -0.04 7.38 7.24 1sjgA7 PHE 20 HZ 0.01 0.12 -0.15 -0.04 7.32 7.26 1sjgA7 GLU 21 H 0.14 0.21 0.18 -0.55 8.60 8.58 1sjgA7 GLU 21 HA -0.01 0.30 0.94 -0.75 4.29 4.77 1sjgA7 GLU 21 HB2 -0.01 -0.03 -0.04 -0.04 2.09 1.97 1sjgA7 GLU 21 HB3 0.02 0.00 0.10 -0.04 1.99 2.07 1sjgA7 GLU 21 HG2 -0.02 0.32 -0.13 -0.04 2.34 2.46 1sjgA7 GLU 21 HG3 -0.02 -0.07 -0.16 -0.04 2.34 2.04 1sjgA7 THR 22 H -0.04 0.66 0.31 -0.55 8.28 8.66 1sjgA7 THR 22 HA -0.06 0.24 0.70 -0.75 4.39 4.51 1sjgA7 THR 22 HB -0.09 -0.08 0.15 -0.04 4.32 4.27 1sjgA7 THR 22 HG23 -0.13 0.09 -0.07 -0.04 1.22 1.08 1sjgA7 SER 23 H -0.06 0.17 0.16 -0.55 8.46 8.19 1sjgA7 SER 23 HA -0.03 0.18 0.38 -0.75 4.49 4.27 1sjgA7 SER 23 HB2 -0.04 -0.05 0.09 -0.04 3.95 3.91 1sjgA7 SER 23 HB3 -0.03 0.06 0.12 -0.04 3.93 4.04 1sjgA7 ASP 24 H -0.04 -0.05 -0.36 -0.55 8.40 7.40 1sjgA7 ASP 24 HA -0.02 0.26 0.74 -0.75 4.63 4.86 1sjgA7 ASP 24 HB2 -0.03 -0.08 -0.01 -0.04 2.71 2.54 1sjgA7 ASP 24 HB3 -0.01 0.08 0.09 -0.04 2.70 2.81 1sjgA7 GLY 25 H -0.03 0.35 -0.48 -0.55 8.43 7.73 1sjgA7 GLY 25 HA2 -0.02 0.08 0.23 -0.51 4.01 3.78 1sjgA7 GLY 25 HA3 -0.01 0.13 0.44 -0.51 4.01 4.06 1sjgA7 THR 26 H -0.04 -0.09 -0.07 -0.55 8.28 7.54 1sjgA7 THR 26 HA -0.02 0.25 0.89 -0.75 4.39 4.75 1sjgA7 THR 26 HB -0.08 -0.13 0.00 -0.04 4.32 4.08 1sjgA7 THR 26 HG23 -0.01 0.06 -0.08 -0.04 1.22 1.15 1sjgA7 GLU 27 H -0.12 0.20 0.16 -0.55 8.60 8.29 1sjgA7 GLU 27 HA -0.06 0.26 0.85 -0.75 4.29 4.60 1sjgA7 GLU 27 HB2 -0.15 -0.03 0.16 -0.04 2.09 2.03 1sjgA7 GLU 27 HB3 -0.09 0.00 -0.00 -0.04 1.99 1.86 1sjgA7 GLU 27 HG2 -0.11 0.02 -0.05 -0.04 2.34 2.16 1sjgA7 GLU 27 HG3 -0.11 0.01 -0.02 -0.04 2.34 2.18 1sjgA7 VAL 28 H -0.02 0.80 0.41 -0.55 8.24 8.87 1sjgA7 VAL 28 HA 0.01 0.02 0.96 -0.75 4.13 4.36 1sjgA7 VAL 28 HB -0.03 0.00 -0.08 -0.04 2.12 1.96 1sjgA7 VAL 28 HG13 -0.03 0.04 -0.29 -0.04 0.97 0.65 1sjgA7 VAL 28 HG23 -0.16 -0.01 -0.37 -0.04 0.95 0.37 1sjgA7 LEU 29 H 0.07 0.77 0.13 -0.55 8.37 8.79 1sjgA7 LEU 29 HA -0.03 0.03 0.72 -0.75 4.35 4.32 1sjgA7 LEU 29 HB2 0.06 0.04 -0.08 -0.04 1.64 1.62 1sjgA7 LEU 29 HB3 0.22 -0.03 -0.03 -0.04 1.64 1.76 1sjgA7 LEU 29 HG -0.15 0.02 -0.20 -0.04 1.64 1.27 1sjgA7 LEU 29 HD13 -0.02 0.01 -0.37 -0.04 0.93 0.52 1sjgA7 LEU 29 HD23 -0.37 0.04 -0.15 -0.04 0.89 0.37 1sjgA7 ILE 30 H 0.07 0.58 0.25 -0.55 8.25 8.60 1sjgA7 ILE 30 HA -0.00 0.20 0.93 -0.75 4.18 4.55 1sjgA7 ILE 30 HB 0.35 0.08 0.15 -0.04 1.89 2.44 1sjgA7 ILE 30 HG12 0.24 0.01 -0.15 -0.04 1.49 1.54 1sjgA7 ILE 30 HG13 0.08 -0.03 -0.15 -0.04 1.21 1.08 1sjgA7 ILE 30 HG23 -0.01 -0.01 -0.29 -0.04 0.93 0.58 1sjgA7 ILE 30 HD13 -0.03 0.00 -0.25 -0.04 0.88 0.56 1sjgA7 VAL 31 H -0.04 0.73 0.29 -0.55 8.24 8.68 1sjgA7 VAL 31 HA 0.04 0.22 1.00 -0.75 4.13 4.63 1sjgA7 VAL 31 HB 0.13 -0.01 0.09 -0.04 2.12 2.29 1sjgA7 VAL 31 HG13 -0.07 -0.01 -0.29 -0.04 0.97 0.56 1sjgA7 VAL 31 HG23 0.32 0.01 -0.25 -0.04 0.95 0.98 1sjgA7 ASN 32 H 0.01 0.60 0.13 -0.55 8.53 8.72 1sjgA7 ASN 32 HA -0.03 0.14 0.99 -0.75 4.76 5.10 1sjgA7 ASN 32 HB2 -0.01 -0.03 -0.25 -0.04 2.88 2.55 1sjgA7 ASN 32 HB3 0.03 0.25 -0.12 -0.04 2.79 2.91 1sjgA7 ASN 32 HD21 -0.03 0.17 -0.51 -0.04 7.03 6.62 1sjgA7 ASN 32 HD22 -0.06 -0.05 -0.21 -0.04 7.74 7.39 1sjgA7 SER 33 H -0.03 0.77 -0.09 -0.55 8.46 8.56 1sjgA7 SER 33 HA -0.04 0.03 0.89 -0.75 4.49 4.62 1sjgA7 SER 33 HB2 0.11 0.13 -0.05 -0.04 3.95 4.10 1sjgA7 SER 33 HB3 0.11 -0.17 0.07 -0.04 3.93 3.91 1sjgA7 GLU 34 H 0.06 0.14 0.13 -0.55 8.60 8.38 1sjgA7 GLU 34 HA 0.04 0.18 0.47 -0.75 4.29 4.22 1sjgA7 GLU 34 HB2 0.07 0.01 0.11 -0.04 2.09 2.23 1sjgA7 GLU 34 HB3 0.07 -0.04 0.14 -0.04 1.99 2.12 1sjgA7 GLU 34 HG2 0.05 0.01 0.03 -0.04 2.34 2.40 1sjgA7 GLU 34 HG3 0.06 0.02 0.01 -0.04 2.34 2.39 1sjgA7 GLU 35 H 0.10 0.01 0.07 -0.55 8.60 8.24 1sjgA7 GLU 35 HA 0.07 0.18 0.49 -0.75 4.29 4.27 1sjgA7 GLU 35 HB2 0.13 -0.04 0.12 -0.04 2.09 2.26 1sjgA7 GLU 35 HB3 0.09 0.07 0.01 -0.04 1.99 2.12 1sjgA7 GLU 35 HG2 0.06 0.05 -0.00 -0.04 2.34 2.41 1sjgA7 GLU 35 HG3 0.08 -0.08 0.06 -0.04 2.34 2.35 1sjgA7 HIS 36 H 0.21 -0.07 -0.05 -0.55 8.41 7.95 1sjgA7 HIS 36 HA 0.09 0.13 0.37 -0.75 4.63 4.47 1sjgA7 HIS 36 HB2 0.19 0.01 0.07 -0.04 3.26 3.49 1sjgA7 HIS 36 HB3 0.18 -0.07 0.05 -0.04 3.20 3.32 1sjgA7 HIS 36 HD2 0.14 -0.01 0.04 -0.04 6.97 7.10 1sjgA7 HIS 36 HE1 0.41 -0.01 -0.08 -0.04 7.75 8.02 1sjgA7 GLY 37 H 0.05 -0.09 -0.81 -0.55 8.43 7.03 1sjgA7 GLY 37 HA2 -0.03 0.13 0.22 -0.51 4.01 3.82 1sjgA7 GLY 37 HA3 -0.08 0.16 0.46 -0.51 4.01 4.04 1sjgA7 VAL 38 H -0.06 0.16 0.15 -0.55 8.24 7.94 1sjgA7 VAL 38 HA -0.07 0.31 1.20 -0.75 4.13 4.81 1sjgA7 VAL 38 HB -0.05 -0.05 -0.03 -0.04 2.12 1.95 1sjgA7 VAL 38 HG13 -0.04 -0.01 -0.04 -0.04 0.97 0.84 1sjgA7 VAL 38 HG23 -0.06 0.01 -0.30 -0.04 0.95 0.57 1sjgA7 LYS 39 H -0.11 0.68 0.37 -0.55 8.42 8.80 1sjgA7 LYS 39 HA -0.18 0.18 0.91 -0.75 4.32 4.47 1sjgA7 LYS 39 HB2 -0.19 -0.02 -0.01 -0.04 1.87 1.61 1sjgA7 LYS 39 HB3 -0.59 -0.01 -0.03 -0.04 1.79 1.12 1sjgA7 LYS 39 HG2 -0.09 0.02 -0.01 -0.04 1.46 1.33 1sjgA7 LYS 39 HG3 -0.18 0.03 -0.44 -0.04 1.46 0.82 1sjgA7 LYS 39 HD2 0.14 -0.01 -0.11 -0.04 1.69 1.68 1sjgA7 LYS 39 HD3 0.29 -0.04 -0.07 -0.04 1.68 1.81 1sjgA7 LYS 39 HE2 -0.13 0.10 -0.05 -0.04 2.99 2.87 1sjgA7 LYS 39 HE3 0.27 -0.02 -0.02 -0.04 2.99 3.17 1sjgA7 ALA 40 H -0.29 0.35 0.23 -0.55 8.40 8.15 1sjgA7 ALA 40 HA -0.24 0.34 1.07 -0.75 4.34 4.76 1sjgA7 ALA 40 HB3 -0.04 -0.00 -0.08 -0.04 1.41 1.24 1sjgA7 TYR 41 H -0.04 0.58 0.26 -0.55 8.29 8.53 1sjgA7 TYR 41 HA 0.07 0.43 1.03 -0.75 4.56 5.33 1sjgA7 TYR 41 HB2 0.02 0.10 -0.13 -0.04 3.06 3.01 1sjgA7 TYR 41 HB3 -0.17 -0.01 0.04 -0.04 2.98 2.80 1sjgA7 TYR 41 HD2 -0.23 0.04 -0.18 -0.04 7.15 6.74 1sjgA7 TYR 41 HE2 -0.02 0.01 -0.16 -0.04 6.85 6.63 1sjgA7 GLN 42 H 0.24 0.19 0.25 -0.55 8.47 8.60 1sjgA7 GLN 42 HA 0.13 0.07 0.64 -0.75 4.36 4.45 1sjgA7 GLN 42 HB2 0.15 0.06 0.21 -0.04 2.15 2.53 1sjgA7 GLN 42 HB3 0.14 0.03 0.19 -0.04 2.02 2.33 1sjgA7 GLN 42 HG2 0.29 -0.07 0.25 -0.04 2.40 2.83 1sjgA7 GLN 42 HG3 0.17 0.12 0.18 -0.04 2.39 2.82 1sjgA7 GLN 42 HE21 0.19 0.40 0.23 -0.04 6.97 7.75 1sjgA7 GLN 42 HE22 0.15 -0.07 0.09 -0.04 7.69 7.82 1sjgA7 ALA 43 H 0.04 0.46 0.30 -0.55 8.40 8.66 1sjgA7 ALA 43 HA 0.03 -0.05 0.09 -0.75 4.34 3.66 1sjgA7 ALA 43 HB3 -0.04 -0.01 -0.24 -0.04 1.41 1.08 1sjgA7 MET 44 H 0.11 0.10 -0.59 -0.55 8.47 7.54 1sjgA7 MET 44 HA 0.30 0.04 0.79 -0.75 4.52 4.89 1sjgA7 MET 44 HB2 0.15 0.16 0.32 -0.04 2.15 2.75 1sjgA7 MET 44 HB3 0.12 0.02 -0.15 -0.04 2.03 1.98 1sjgA7 MET 44 HG2 0.05 0.00 -0.08 -0.04 2.63 2.56 1sjgA7 MET 44 HG3 0.02 -0.16 -0.27 -0.04 2.56 2.12 1sjgA7 MET 44 HE3 0.09 -0.03 -0.09 -0.04 2.10 2.03 1sjgA7 CYS 45 H 0.20 0.48 0.46 -0.55 8.50 9.09 1sjgA7 CYS 45 HA 0.05 0.21 0.82 -0.75 4.58 4.91 1sjgA7 CYS 45 HB2 0.16 -0.13 0.00 -0.04 2.97 2.96 1sjgA7 CYS 45 HB3 -0.03 0.15 0.12 -0.04 2.97 3.16 1sjgA7 PRO 46 HA -0.03 0.15 0.32 -0.51 4.44 4.37 1sjgA7 PRO 46 HB2 -0.13 0.06 0.22 -0.04 2.28 2.39 1sjgA7 PRO 46 HB3 -0.06 0.02 0.24 -0.04 2.02 2.18 1sjgA7 PRO 46 HG2 -0.56 0.08 0.03 -0.04 2.03 1.53 1sjgA7 PRO 46 HG3 -0.12 -0.02 0.13 -0.04 2.03 1.98 1sjgA7 PRO 46 HD2 -0.21 0.20 0.24 -0.04 3.68 3.86 1sjgA7 PRO 46 HD3 -0.06 0.06 0.25 -0.04 3.65 3.86 1sjgA7 HIS 47 H -0.04 0.15 -1.16 -0.55 8.41 6.82 1sjgA7 HIS 47 HA 0.02 0.24 0.95 -0.75 4.63 5.09 1sjgA7 HIS 47 HB2 0.12 -0.17 -0.12 -0.04 3.26 3.06 1sjgA7 HIS 47 HB3 -0.01 0.08 -0.09 -0.04 3.20 3.13 1sjgA7 HIS 47 HD2 -0.05 0.11 -0.13 -0.04 6.97 6.86 1sjgA7 HIS 47 HE1 0.05 0.09 -0.03 -0.04 7.75 7.82 1sjgA7 GLN 48 H 0.19 -0.03 -0.01 -0.55 8.47 8.07 1sjgA7 GLN 48 HA 0.12 -0.01 0.47 -0.75 4.36 4.19 1sjgA7 GLN 48 HB2 0.07 0.01 -0.13 -0.04 2.15 2.06 1sjgA7 GLN 48 HB3 0.07 0.17 -0.30 -0.04 2.02 1.92 1sjgA7 GLN 48 HG2 0.03 -0.04 -0.10 -0.04 2.40 2.25 1sjgA7 GLN 48 HG3 0.04 -0.00 -0.33 -0.04 2.39 2.07 1sjgA7 GLN 48 HE21 0.04 0.33 -0.04 -0.04 6.97 7.26 1sjgA7 GLN 48 HE22 0.00 -0.13 -0.02 -0.04 7.69 7.50 1sjgA7 GLU 49 H 0.13 0.04 0.33 -0.55 8.60 8.56 1sjgA7 GLU 49 HA 0.06 0.18 0.66 -0.75 4.29 4.44 1sjgA7 GLU 49 HB2 0.12 -0.02 0.04 -0.04 2.09 2.19 1sjgA7 GLU 49 HB3 0.07 -0.11 0.17 -0.04 1.99 2.09 1sjgA7 GLU 49 HG2 0.13 0.24 -0.09 -0.04 2.34 2.57 1sjgA7 GLU 49 HG3 0.10 -0.03 0.01 -0.04 2.34 2.37 1sjgA7 ILE 50 H 0.03 0.14 0.14 -0.55 8.25 8.02 1sjgA7 ILE 50 HA -0.01 0.12 0.72 -0.75 4.18 4.25 1sjgA7 ILE 50 HB -0.02 -0.08 0.14 -0.04 1.89 1.90 1sjgA7 ILE 50 HG12 0.01 0.00 0.10 -0.04 1.49 1.56 1sjgA7 ILE 50 HG13 0.01 0.03 -0.16 -0.04 1.21 1.04 1sjgA7 ILE 50 HG23 -0.00 0.02 -0.00 -0.04 0.93 0.90 1sjgA7 ILE 50 HD13 -0.00 0.01 0.00 -0.04 0.88 0.85 1sjgA7 LEU 51 H -0.05 0.13 0.18 -0.55 8.37 8.08 1sjgA7 LEU 51 HA -0.07 -0.00 0.30 -0.75 4.35 3.82 1sjgA7 LEU 51 HB2 0.01 0.27 0.11 -0.04 1.64 1.99 1sjgA7 LEU 51 HB3 -0.01 0.05 0.16 -0.04 1.64 1.79 1sjgA7 LEU 51 HG -0.01 -0.09 -0.25 -0.04 1.64 1.25 1sjgA7 LEU 51 HD13 0.00 0.02 -0.03 -0.04 0.93 0.88 1sjgA7 LEU 51 HD23 -0.03 0.00 0.04 -0.04 0.89 0.86 1sjgA7 LEU 52 H -0.12 0.05 -0.11 -0.55 8.37 7.64 1sjgA7 LEU 52 HA -0.22 0.19 0.33 -0.75 4.35 3.89 1sjgA7 LEU 52 HB2 -0.34 -0.00 -0.04 -0.04 1.64 1.22 1sjgA7 LEU 52 HB3 0.02 0.10 -0.03 -0.04 1.64 1.70 1sjgA7 LEU 52 HG -0.33 -0.04 -0.04 -0.04 1.64 1.19 1sjgA7 LEU 52 HD13 0.01 0.03 -0.06 -0.04 0.93 0.86 1sjgA7 LEU 52 HD23 -0.09 0.04 0.11 -0.04 0.89 0.90 1sjgA7 SER 53 H -0.33 0.05 -0.02 -0.55 8.46 7.62 1sjgA7 SER 53 HA -0.55 0.14 0.33 -0.75 4.49 3.67 1sjgA7 SER 53 HB2 -0.24 0.04 -0.28 -0.04 3.95 3.44 1sjgA7 SER 53 HB3 -0.30 0.02 0.03 -0.04 3.93 3.63 1sjgA7 GLU 54 H -0.22 -0.12 -0.64 -0.55 8.60 7.08 1sjgA7 GLU 54 HA -0.07 0.16 0.47 -0.75 4.29 4.10 1sjgA7 GLU 54 HB2 -0.06 0.11 0.02 -0.04 2.09 2.12 1sjgA7 GLU 54 HB3 -0.04 0.02 0.17 -0.04 1.99 2.10 1sjgA7 GLU 54 HG2 -0.12 -0.23 -0.03 -0.04 2.34 1.93 1sjgA7 GLU 54 HG3 -0.07 -0.00 0.04 -0.04 2.34 2.27 1sjgA7 GLY 55 H -0.23 0.18 -0.97 -0.55 8.43 6.86 1sjgA7 GLY 55 HA2 0.15 0.08 0.49 -0.51 4.01 4.22 1sjgA7 GLY 55 HA3 0.35 0.01 0.38 -0.51 4.01 4.23 1sjgA7 SER 56 H 0.75 0.23 0.20 -0.55 8.46 9.09 1sjgA7 SER 56 HA 0.22 0.25 0.95 -0.75 4.49 5.16 1sjgA7 SER 56 HB2 0.18 -0.05 0.01 -0.04 3.95 4.05 1sjgA7 SER 56 HB3 0.13 -0.03 -0.06 -0.04 3.93 3.93 1sjgA7 TYR 57 H 0.26 0.26 0.11 -0.55 8.29 8.37 1sjgA7 TYR 57 HA 0.16 0.22 0.83 -0.75 4.56 5.01 1sjgA7 TYR 57 HB2 0.21 0.06 -0.22 -0.04 3.06 3.07 1sjgA7 TYR 57 HB3 0.13 0.02 0.02 -0.04 2.98 3.12 1sjgA7 TYR 57 HD2 0.16 0.01 -0.22 -0.04 7.15 7.06 1sjgA7 TYR 57 HE2 0.12 0.02 -0.20 -0.04 6.85 6.75 1sjgA7 GLU 58 H -0.25 0.78 0.18 -0.55 8.60 8.76 1sjgA7 GLU 58 HA -0.12 0.20 0.97 -0.75 4.29 4.59 1sjgA7 GLU 58 HB2 -0.07 0.03 -0.06 -0.04 2.09 1.95 1sjgA7 GLU 58 HB3 -0.14 -0.01 0.17 -0.04 1.99 1.97 1sjgA7 GLU 58 HG2 -0.11 -0.05 -0.12 -0.04 2.34 2.02 1sjgA7 GLU 58 HG3 -0.06 0.04 0.01 -0.04 2.34 2.29 1sjgA7 GLY 59 H -0.18 0.27 0.05 -0.55 8.43 8.03 1sjgA7 GLY 59 HA2 -0.09 0.06 0.40 -0.51 4.01 3.86 1sjgA7 GLY 59 HA3 -0.16 0.05 0.46 -0.51 4.01 3.86 1sjgA7 GLY 60 H -0.32 0.35 0.50 -0.55 8.43 8.41 1sjgA7 GLY 60 HA2 -0.37 0.14 0.41 -0.51 4.01 3.68 1sjgA7 GLY 60 HA3 -0.28 0.01 0.31 -0.51 4.01 3.55 1sjgA7 VAL 61 H -0.35 0.56 0.28 -0.55 8.24 8.17 1sjgA7 VAL 61 HA -0.12 0.10 0.75 -0.75 4.13 4.12 1sjgA7 VAL 61 HB -0.17 0.08 0.20 -0.04 2.12 2.18 1sjgA7 VAL 61 HG13 -0.15 0.02 -0.05 -0.04 0.97 0.74 1sjgA7 VAL 61 HG23 -0.14 -0.04 0.04 -0.04 0.95 0.78 1sjgA7 ILE 62 H -0.10 0.31 0.26 -0.55 8.25 8.18 1sjgA7 ILE 62 HA -0.04 0.21 1.08 -0.75 4.18 4.67 1sjgA7 ILE 62 HB -0.17 0.09 -0.09 -0.04 1.89 1.68 1sjgA7 ILE 62 HG12 -0.07 -0.29 0.22 -0.04 1.49 1.30 1sjgA7 ILE 62 HG13 0.13 0.05 -0.14 -0.04 1.21 1.22 1sjgA7 ILE 62 HG23 0.59 0.04 -0.18 -0.04 0.93 1.34 1sjgA7 ILE 62 HD13 0.21 -0.05 -0.03 -0.04 0.88 0.97 1sjgA7 THR 63 H -0.41 0.30 0.19 -0.55 8.28 7.81 1sjgA7 THR 63 HA -0.40 0.10 0.78 -0.75 4.39 4.12 1sjgA7 THR 63 HB -0.22 0.05 0.10 -0.04 4.32 4.21 1sjgA7 THR 63 HG23 -0.18 -0.03 -0.05 -0.04 1.22 0.92 1sjgA7 CYS 64 H -0.39 0.14 0.18 -0.55 8.50 7.89 1sjgA7 CYS 64 HA -0.47 0.21 0.76 -0.75 4.58 4.32 1sjgA7 CYS 64 HB2 0.02 -0.36 0.12 -0.04 2.97 2.71 1sjgA7 CYS 64 HB3 -0.07 -0.03 -0.06 -0.04 2.97 2.77 1sjgA7 ARG 65 H -0.21 0.05 -0.16 -0.55 8.46 7.60 1sjgA7 ARG 65 HA -0.10 0.04 0.31 -0.75 4.34 3.84 1sjgA7 ARG 65 HB2 0.03 0.06 0.07 -0.04 1.90 2.02 1sjgA7 ARG 65 HB3 -0.01 0.05 0.00 -0.04 1.80 1.80 1sjgA7 ARG 65 HG2 -0.02 -0.02 -0.08 -0.04 1.67 1.51 1sjgA7 ARG 65 HG3 -0.03 0.06 -0.36 -0.04 1.67 1.31 1sjgA7 ARG 65 HD2 0.12 0.05 -0.09 -0.04 3.22 3.27 1sjgA7 ARG 65 HD3 0.05 -0.00 -0.06 -0.04 3.22 3.17 1sjgA7 ALA 66 H -0.00 0.48 0.35 -0.55 8.40 8.69 1sjgA7 ALA 66 HA -0.08 0.16 0.72 -0.75 4.34 4.39 1sjgA7 ALA 66 HB3 0.03 0.01 0.06 -0.04 1.41 1.48 1sjgA7 HIS 67 H -0.15 0.02 -0.59 -0.55 8.41 7.15 1sjgA7 HIS 67 HA 0.08 -0.18 0.22 -0.75 4.63 4.00 1sjgA7 HIS 67 HB2 0.02 0.29 0.21 -0.04 3.26 3.75 1sjgA7 HIS 67 HB3 0.10 -0.06 -0.10 -0.04 3.20 3.10 1sjgA7 HIS 67 HD2 -0.05 0.09 -0.25 -0.04 6.97 6.71 1sjgA7 HIS 67 HE1 -0.11 -0.01 -0.09 -0.04 7.75 7.50 1sjgA7 LEU 68 H 0.20 0.01 -0.03 -0.55 8.37 8.01 1sjgA7 LEU 68 HA 0.24 -0.06 0.82 -0.75 4.35 4.60 1sjgA7 LEU 68 HB2 0.57 -0.00 0.17 -0.04 1.64 2.34 1sjgA7 LEU 68 HB3 0.53 0.01 0.05 -0.04 1.64 2.18 1sjgA7 LEU 68 HG 0.18 -0.02 -0.14 -0.04 1.64 1.62 1sjgA7 LEU 68 HD13 0.16 0.09 -0.48 -0.04 0.93 0.66 1sjgA7 LEU 68 HD23 0.24 -0.01 -0.26 -0.04 0.89 0.81 1sjgA7 TRP 69 H 0.50 0.25 0.17 -0.55 7.97 8.34 1sjgA7 TRP 69 HA 0.07 -0.05 0.73 -0.75 4.62 4.61 1sjgA7 TRP 69 HB2 0.07 0.11 -0.06 -0.04 3.23 3.31 1sjgA7 TRP 69 HB3 0.06 0.07 -0.09 -0.04 3.23 3.23 1sjgA7 TRP 69 HD1 0.09 0.04 -0.28 -0.04 7.22 7.03 1sjgA7 TRP 69 HE1 0.14 -0.00 -0.15 -0.04 10.20 10.14 1sjgA7 TRP 69 HE3 0.05 -0.28 0.10 -0.04 7.59 7.42 1sjgA7 TRP 69 HZ2 0.10 0.20 0.10 -0.04 7.44 7.79 1sjgA7 TRP 69 HZ3 0.03 -0.03 0.10 -0.04 7.13 7.20 1sjgA7 TRP 69 HH2 0.04 -0.32 0.24 -0.04 7.19 7.11 1sjgA7 THR 70 H 0.06 0.25 0.05 -0.55 8.28 8.10 1sjgA7 THR 70 HA -0.35 0.28 0.64 -0.75 4.39 4.20 1sjgA7 THR 70 HB -0.09 0.52 0.11 -0.04 4.32 4.82 1sjgA7 THR 70 HG23 -0.24 -0.05 0.21 -0.04 1.22 1.10 1sjgA7 PHE 71 H -0.10 0.35 0.23 -0.55 8.34 8.28 1sjgA7 PHE 71 HA -0.10 0.05 0.25 -0.75 4.62 4.06 1sjgA7 PHE 71 HB2 -0.21 0.10 -0.10 -0.04 3.15 2.89 1sjgA7 PHE 71 HB3 -0.35 -0.02 -0.09 -0.04 3.06 2.56 1sjgA7 PHE 71 HD2 -0.22 0.00 -0.11 -0.04 7.28 6.92 1sjgA7 PHE 71 HE2 0.04 0.01 -0.01 -0.04 7.38 7.38 1sjgA7 PHE 71 HZ 0.06 0.02 -0.03 -0.04 7.32 7.33 1sjgA7 ASN 72 H -0.84 0.33 -0.11 -0.55 8.53 7.36 1sjgA7 ASN 72 HA -0.33 0.18 0.95 -0.75 4.76 4.80 1sjgA7 ASN 72 HB2 -0.22 0.06 -0.14 -0.04 2.88 2.55 1sjgA7 ASN 72 HB3 -0.37 -0.07 -0.50 -0.04 2.79 1.82 1sjgA7 ASN 72 HD21 -0.09 0.25 0.07 -0.04 7.03 7.22 1sjgA7 ASN 72 HD22 -0.09 -0.02 -0.04 -0.04 7.74 7.55 1sjgA7 ASP 73 H -0.27 0.27 0.03 -0.55 8.40 7.89 1sjgA7 ASP 73 HA 0.04 0.11 0.34 -0.75 4.63 4.36 1sjgA7 ASP 73 HB2 0.06 0.34 0.12 -0.04 2.71 3.18 1sjgA7 ASP 73 HB3 -0.08 -0.13 -0.00 -0.04 2.70 2.45 1sjgA7 GLY 74 H -0.15 0.02 -0.30 -0.55 8.43 7.46 1sjgA7 GLY 74 HA2 -0.01 0.23 0.57 -0.51 4.01 4.29 1sjgA7 GLY 74 HA3 -0.05 0.00 0.25 -0.51 4.01 3.70 1sjgA7 THR 75 H -0.20 0.11 -0.35 -0.55 8.28 7.28 1sjgA7 THR 75 HA -0.04 0.24 0.90 -0.75 4.39 4.74 1sjgA7 THR 75 HB -0.08 0.05 -0.05 -0.04 4.32 4.20 1sjgA7 THR 75 HG23 0.06 -0.02 0.09 -0.04 1.22 1.30 1sjgA7 GLY 76 H -0.37 0.53 0.07 -0.55 8.43 8.12 1sjgA7 GLY 76 HA2 -0.18 0.04 0.42 -0.51 4.01 3.78 1sjgA7 GLY 76 HA3 -0.11 0.14 0.65 -0.51 4.01 4.19 1sjgA7 HIS 77 H -0.19 0.59 -0.41 -0.55 8.41 7.85 1sjgA7 HIS 77 HA -0.01 0.17 0.47 -0.75 4.63 4.51 1sjgA7 HIS 77 HB2 -0.05 -0.08 0.13 -0.04 3.26 3.22 1sjgA7 HIS 77 HB3 -0.03 0.19 -0.08 -0.04 3.20 3.24 1sjgA7 HIS 77 HD2 -0.02 -0.00 0.07 -0.04 6.97 6.98 1sjgA7 HIS 77 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.67 1sjgA7 GLY 78 H 0.04 0.40 0.44 -0.55 8.43 8.77 1sjgA7 GLY 78 HA2 -0.07 0.08 0.52 -0.51 4.01 4.03 1sjgA7 GLY 78 HA3 -0.17 -0.17 0.03 -0.51 4.01 3.19 1sjgA7 ILE 79 H 0.04 0.31 0.13 -0.55 8.25 8.18 1sjgA7 ILE 79 HA 0.04 0.35 0.48 -0.75 4.18 4.30 1sjgA7 ILE 79 HB 0.08 -0.06 -0.16 -0.04 1.89 1.70 1sjgA7 ILE 79 HG12 0.12 0.17 -0.32 -0.04 1.49 1.42 1sjgA7 ILE 79 HG13 0.13 0.23 0.01 -0.04 1.21 1.54 1sjgA7 ILE 79 HG23 0.05 0.00 0.04 -0.04 0.93 0.99 1sjgA7 ILE 79 HD13 0.21 -0.13 -0.18 -0.04 0.88 0.74 1sjgA7 ASN 80 H 0.03 0.02 -0.26 -0.55 8.53 7.77 1sjgA7 ASN 80 HA 0.03 -0.25 0.22 -0.75 4.76 4.01 1sjgA7 ASN 80 HB2 0.14 0.20 0.28 -0.04 2.88 3.46 1sjgA7 ASN 80 HB3 0.08 -0.02 -0.00 -0.04 2.79 2.80 1sjgA7 ASN 80 HD21 0.06 0.03 -0.13 -0.04 7.03 6.95 1sjgA7 ASN 80 HD22 -0.05 -0.05 -0.13 -0.04 7.74 7.47 1sjgA7 PRO 81 HA 0.02 0.15 0.29 -0.51 4.44 4.40 1sjgA7 PRO 81 HB2 -0.00 -0.11 0.04 -0.04 2.28 2.17 1sjgA7 PRO 81 HB3 0.01 0.09 0.13 -0.04 2.02 2.21 1sjgA7 PRO 81 HG2 0.02 0.07 0.07 -0.04 2.03 2.15 1sjgA7 PRO 81 HG3 0.03 0.09 0.05 -0.04 2.03 2.17 1sjgA7 PRO 81 HD2 0.04 0.02 0.14 -0.04 3.68 3.83 1sjgA7 PRO 81 HD3 0.06 0.25 0.41 -0.04 3.65 4.33 1sjgA7 ASP 82 H -0.01 0.24 0.09 -0.55 8.40 8.17 1sjgA7 ASP 82 HA 0.00 0.11 0.23 -0.75 4.63 4.22 1sjgA7 ASP 82 HB2 -0.04 0.11 0.11 -0.04 2.71 2.85 1sjgA7 ASP 82 HB3 -0.03 -0.00 0.08 -0.04 2.70 2.70 1sjgA7 ASP 83 H -0.02 -0.09 -0.96 -0.55 8.40 6.78 1sjgA7 ASP 83 HA -0.18 0.14 0.53 -0.75 4.63 4.36 1sjgA7 ASP 83 HB2 -0.04 -0.03 0.01 -0.04 2.71 2.61 1sjgA7 ASP 83 HB3 -0.01 0.00 -0.05 -0.04 2.70 2.61 1sjgA7 CYS 84 H 0.05 0.43 -0.17 -0.55 8.50 8.26 1sjgA7 CYS 84 HA 0.11 0.16 0.59 -0.75 4.58 4.69 1sjgA7 CYS 84 HB2 0.07 -0.11 -0.08 -0.04 2.97 2.80 1sjgA7 CYS 84 HB3 0.07 0.08 -0.02 -0.04 2.97 3.06 1sjgA7 CYS 85 H 0.12 0.18 0.17 -0.55 8.50 8.42 1sjgA7 CYS 85 HA 0.09 0.16 0.80 -0.75 4.58 4.88 1sjgA7 CYS 85 HB2 -0.03 0.02 0.03 -0.04 2.97 2.95 1sjgA7 CYS 85 HB3 -0.27 0.03 -0.16 -0.04 2.97 2.52 1sjgA7 LEU 86 H 0.18 0.27 0.18 -0.55 8.37 8.44 1sjgA7 LEU 86 HA 0.08 0.37 0.94 -0.75 4.35 4.98 1sjgA7 LEU 86 HB2 0.18 0.07 -0.16 -0.04 1.64 1.68 1sjgA7 LEU 86 HB3 0.19 -0.04 0.01 -0.04 1.64 1.76 1sjgA7 LEU 86 HG -0.03 0.05 -0.05 -0.04 1.64 1.57 1sjgA7 LEU 86 HD13 0.11 -0.00 0.21 -0.04 0.93 1.21 1sjgA7 LEU 86 HD23 -0.09 0.03 -0.10 -0.04 0.89 0.70 1sjgA7 ALA 87 H 0.02 0.18 0.30 -0.55 8.40 8.35 1sjgA7 ALA 87 HA -0.13 0.14 0.81 -0.75 4.34 4.41 1sjgA7 ALA 87 HB3 -0.24 0.02 0.13 -0.04 1.41 1.28 1sjgA7 GLU 88 H -0.17 0.18 0.23 -0.55 8.60 8.30 1sjgA7 GLU 88 HA -0.09 0.25 0.94 -0.75 4.29 4.63 1sjgA7 GLU 88 HB2 -0.05 -0.03 0.16 -0.04 2.09 2.13 1sjgA7 GLU 88 HB3 -0.05 0.04 -0.01 -0.04 1.99 1.93 1sjgA7 GLU 88 HG2 0.05 0.01 -0.07 -0.04 2.34 2.29 1sjgA7 GLU 88 HG3 -0.02 0.00 -0.03 -0.04 2.34 2.25 1sjgA7 TYR 89 H -0.03 0.83 0.36 -0.55 8.29 8.90 1sjgA7 TYR 89 HA -0.08 0.23 1.01 -0.75 4.56 4.97 1sjgA7 TYR 89 HB2 -0.10 -0.09 0.02 -0.04 3.06 2.85 1sjgA7 TYR 89 HB3 -0.11 0.22 -0.01 -0.04 2.98 3.04 1sjgA7 TYR 89 HD2 -0.07 0.13 -0.04 -0.04 7.15 7.13 1sjgA7 TYR 89 HE2 -0.01 0.08 -0.00 -0.04 6.85 6.87 1sjgA7 PRO 90 HA 0.05 0.06 0.48 -0.51 4.44 4.52 1sjgA7 PRO 90 HB2 0.16 -0.07 0.09 -0.04 2.28 2.42 1sjgA7 PRO 90 HB3 0.17 0.06 0.08 -0.04 2.02 2.28 1sjgA7 PRO 90 HG2 -0.07 -0.01 0.10 -0.04 2.03 2.02 1sjgA7 PRO 90 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 1sjgA7 PRO 90 HD2 -0.08 0.20 0.32 -0.04 3.68 4.08 1sjgA7 PRO 90 HD3 -0.05 0.25 0.33 -0.04 3.65 4.13 1sjgA7 VAL 91 H 0.05 0.24 0.32 -0.55 8.24 8.29 1sjgA7 VAL 91 HA 0.12 0.20 1.07 -0.75 4.13 4.77 1sjgA7 VAL 91 HB -0.02 0.21 0.07 -0.04 2.12 2.34 1sjgA7 VAL 91 HG13 -0.01 -0.03 -0.28 -0.04 0.97 0.61 1sjgA7 VAL 91 HG23 -0.05 0.02 -0.23 -0.04 0.95 0.65 1sjgA7 GLU 92 H 0.16 0.91 0.36 -0.55 8.60 9.49 1sjgA7 GLU 92 HA -0.00 0.20 1.07 -0.75 4.29 4.80 1sjgA7 GLU 92 HB2 -0.10 0.02 -0.10 -0.04 2.09 1.87 1sjgA7 GLU 92 HB3 -0.04 -0.04 0.06 -0.04 1.99 1.93 1sjgA7 GLU 92 HG2 -0.11 0.00 -0.27 -0.04 2.34 1.92 1sjgA7 GLU 92 HG3 -0.11 0.02 0.02 -0.04 2.34 2.23 1sjgA7 VAL 93 H -0.03 0.21 0.13 -0.55 8.24 8.00 1sjgA7 VAL 93 HA -0.02 0.24 1.03 -0.75 4.13 4.62 1sjgA7 VAL 93 HB -0.04 0.01 -0.06 -0.04 2.12 1.99 1sjgA7 VAL 93 HG13 -0.04 0.00 0.12 -0.04 0.97 1.01 1sjgA7 VAL 93 HG23 -0.06 -0.01 -0.14 -0.04 0.95 0.70 1sjgA7 LYS 94 H -0.03 0.83 0.14 -0.55 8.42 8.81 1sjgA7 LYS 94 HA -0.06 0.17 0.96 -0.75 4.32 4.64 1sjgA7 LYS 94 HB2 -0.06 -0.08 0.21 -0.04 1.87 1.90 1sjgA7 LYS 94 HB3 -0.08 0.01 0.06 -0.04 1.79 1.74 1sjgA7 LYS 94 HG2 -0.19 0.01 -0.10 -0.04 1.46 1.14 1sjgA7 LYS 94 HG3 -0.12 0.04 -0.39 -0.04 1.46 0.95 1sjgA7 LYS 94 HD2 -0.02 0.02 -0.21 -0.04 1.69 1.45 1sjgA7 LYS 94 HD3 0.02 -0.09 -0.23 -0.04 1.68 1.33 1sjgA7 LYS 94 HE2 -0.07 -0.03 -0.28 -0.04 2.99 2.56 1sjgA7 LYS 94 HE3 0.11 -0.09 -0.16 -0.04 2.99 2.81 1sjgA7 GLY 95 H -0.05 0.22 -0.02 -0.55 8.43 8.03 1sjgA7 GLY 95 HA2 -0.06 0.07 0.37 -0.51 4.01 3.88 1sjgA7 GLY 95 HA3 -0.05 0.00 0.46 -0.51 4.01 3.91 1sjgA7 ASP 96 H -0.06 0.20 0.36 -0.55 8.40 8.35 1sjgA7 ASP 96 HA -0.14 0.14 0.80 -0.75 4.63 4.67 1sjgA7 ASP 96 HB2 -0.06 0.07 0.10 -0.04 2.71 2.77 1sjgA7 ASP 96 HB3 -0.11 -0.12 0.21 -0.04 2.70 2.64 1sjgA7 ASP 97 H -0.04 0.68 0.06 -0.55 8.40 8.55 1sjgA7 ASP 97 HA -0.02 0.12 1.06 -0.75 4.63 5.04 1sjgA7 ASP 97 HB2 0.05 0.08 0.16 -0.04 2.71 2.96 1sjgA7 ASP 97 HB3 0.25 0.03 0.01 -0.04 2.70 2.95 1sjgA7 ILE 98 H -0.03 0.51 0.35 -0.55 8.25 8.53 1sjgA7 ILE 98 HA 0.05 0.30 1.05 -0.75 4.18 4.82 1sjgA7 ILE 98 HB -0.12 0.04 -0.04 -0.04 1.89 1.73 1sjgA7 ILE 98 HG12 -0.12 -0.15 -0.60 -0.04 1.49 0.58 1sjgA7 ILE 98 HG13 -0.11 0.04 -0.32 -0.04 1.21 0.77 1sjgA7 ILE 98 HG23 -0.06 -0.00 -0.28 -0.04 0.93 0.55 1sjgA7 ILE 98 HD13 -0.07 0.08 -0.23 -0.04 0.88 0.62 1sjgA7 TYR 99 H 0.20 0.68 0.27 -0.55 8.29 8.89 1sjgA7 TYR 99 HA 0.00 0.26 0.91 -0.75 4.56 4.98 1sjgA7 TYR 99 HB2 0.04 -0.00 -0.05 -0.04 3.06 3.01 1sjgA7 TYR 99 HB3 0.16 -0.04 -0.35 -0.04 2.98 2.71 1sjgA7 TYR 99 HD2 0.01 0.10 -0.57 -0.04 7.15 6.65 1sjgA7 TYR 99 HE2 -0.02 0.03 -0.08 -0.04 6.85 6.74 1sjgA7 VAL 100 H 0.07 0.66 0.30 -0.55 8.24 8.72 1sjgA7 VAL 100 HA 0.13 0.41 1.03 -0.75 4.13 4.94 1sjgA7 VAL 100 HB -0.07 -0.08 -0.05 -0.04 2.12 1.87 1sjgA7 VAL 100 HG13 -0.04 0.03 -0.41 -0.04 0.97 0.51 1sjgA7 VAL 100 HG23 -0.03 -0.01 -0.30 -0.04 0.95 0.57 1sjgA7 SER 101 H -0.29 0.79 0.20 -0.55 8.46 8.62 1sjgA7 SER 101 HA -0.31 -0.22 1.02 -0.75 4.49 4.22 1sjgA7 SER 101 HB2 -2.36 0.07 0.02 -0.04 3.95 1.64 1sjgA7 SER 101 HB3 -0.72 0.09 0.19 -0.04 3.93 3.45 1sjgA7 THR 102 H -0.15 -0.01 0.16 -0.55 8.28 7.73 1sjgA7 THR 102 HA -0.25 0.29 0.89 -0.75 4.39 4.57 1sjgA7 THR 102 HB -0.42 0.05 -0.06 -0.04 4.32 3.85 1sjgA7 THR 102 HG23 -0.40 0.01 -0.29 -0.04 1.22 0.50 1sjgA7 LYS 103 H -0.10 -0.07 0.17 -0.55 8.42 7.87 1sjgA7 LYS 103 HA -0.03 0.15 0.45 -0.75 4.32 4.14 1sjgA7 LYS 103 HB2 -0.05 -0.05 0.13 -0.04 1.87 1.87 1sjgA7 LYS 103 HB3 -0.04 -0.06 0.24 -0.04 1.79 1.90 1sjgA7 LYS 103 HG2 -0.01 0.06 -0.12 -0.04 1.46 1.35 1sjgA7 LYS 103 HG3 -0.02 0.04 0.01 -0.04 1.46 1.45 1sjgA7 LYS 103 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.59 1sjgA7 LYS 103 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1sjgA7 LYS 103 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.95 1sjgA7 LYS 103 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 1sjgA7 GLY 104 H 0.03 0.32 0.18 -0.55 8.43 8.41 1sjgA7 GLY 104 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 1sjgA7 GLY 104 HA3 0.00 0.15 0.68 -0.51 4.01 4.33 1sjgA7 ILE 105 H 0.09 0.30 -0.11 -0.55 8.25 7.98 1sjgA7 ILE 105 HA 0.02 0.11 0.85 -0.75 4.18 4.41 1sjgA7 ILE 105 HB 0.22 0.06 0.05 -0.04 1.89 2.18 1sjgA7 ILE 105 HG12 -0.02 0.01 -0.06 -0.04 1.49 1.37 1sjgA7 ILE 105 HG13 0.01 -0.11 -0.19 -0.04 1.21 0.88 1sjgA7 ILE 105 HG23 -0.19 0.04 -0.12 -0.04 0.93 0.62 1sjgA7 ILE 105 HD13 -0.06 0.03 0.03 -0.04 0.88 0.84 1sjgA7 LEU 106 H 0.02 0.11 0.14 -0.55 8.37 8.09 1sjgA7 LEU 106 HA 0.07 0.12 0.42 -0.75 4.35 4.21 1sjgA7 LEU 106 HB2 0.02 -0.05 0.12 -0.04 1.64 1.68 1sjgA7 LEU 106 HB3 0.03 0.10 0.01 -0.04 1.64 1.74 1sjgA7 LEU 106 HG 0.02 0.01 -0.01 -0.04 1.64 1.63 1sjgA7 LEU 106 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1sjgA7 LEU 106 HD23 0.01 -0.01 0.01 -0.04 0.89 0.87 1sjgA7 PRO 107 HA 0.18 -0.04 0.53 -0.51 4.44 4.60 1sjgA7 PRO 107 HB2 0.10 0.17 0.03 -0.04 2.28 2.55 1sjgA7 PRO 107 HB3 0.17 -0.00 0.21 -0.04 2.02 2.36 1sjgA7 PRO 107 HG2 0.05 -0.12 0.19 -0.04 2.03 2.11 1sjgA7 PRO 107 HG3 0.08 0.14 0.15 -0.04 2.03 2.36 1sjgA7 PRO 107 HD2 0.06 0.00 0.26 -0.04 3.68 3.97 1sjgA7 PRO 107 HD3 0.13 0.20 0.25 -0.04 3.65 4.18 1sjgA7 ASN 108 H 0.06 0.05 0.26 -0.55 8.53 8.36 1sjgA7 ASN 108 HA 0.03 0.11 0.88 -0.75 4.76 5.03 1sjgA7 ASN 108 HB2 0.03 -0.22 0.01 -0.04 2.88 2.65 1sjgA7 ASN 108 HB3 0.04 0.04 -0.25 -0.04 2.79 2.58 1sjgA7 ASN 108 HD21 -0.01 0.02 -0.08 -0.04 7.03 6.92 1sjgA7 ASN 108 HD22 0.01 -0.06 -0.18 -0.04 7.74 7.46 1sjgA7 LYS 109 H 0.04 0.12 0.07 -0.55 8.42 8.09 1sjgA7 LYS 109 HA 0.03 0.00 0.25 -0.75 4.32 3.85 1sjgA7 LYS 109 HB2 0.05 -0.08 -0.04 -0.04 1.87 1.76 1sjgA7 LYS 109 HB3 0.06 0.32 0.05 -0.04 1.79 2.18 1sjgA7 LYS 109 HG2 0.04 0.00 0.04 -0.04 1.46 1.50 1sjgA7 LYS 109 HG3 0.02 -0.09 0.19 -0.04 1.46 1.54 1sjgA7 LYS 109 HD2 0.02 -0.02 0.09 -0.04 1.69 1.74 1sjgA7 LYS 109 HD3 0.04 -0.02 0.03 -0.04 1.68 1.69 1sjgA7 LYS 109 HE2 0.02 0.05 -0.01 -0.04 2.99 3.01 1sjgA7 LYS 109 HE3 -0.01 0.01 0.07 -0.04 2.99 3.02 1sjgA7 ALA 110 H 0.02 0.10 0.09 -0.55 8.40 8.06 1sjgA7 ALA 110 HA 0.01 -0.02 0.37 -0.75 4.34 3.94 1sjgA7 ALA 110 HB3 0.08 0.02 -0.15 -0.04 1.41 1.32 1sjgA7 HIS 111 H 0.13 0.55 0.34 -0.55 8.41 8.89 1sjgA7 HIS 111 HA 0.02 0.09 0.90 -0.75 4.63 4.88 1sjgA7 HIS 111 HB2 0.02 0.02 -0.14 -0.04 3.26 3.12 1sjgA7 HIS 111 HB3 0.03 -0.02 0.17 -0.04 3.20 3.35 1sjgA7 HIS 111 HD2 0.01 0.03 0.00 -0.04 6.97 6.97 1sjgA7 HIS 111 HE1 0.00 0.03 -0.01 -0.04 7.75 7.72 1sjgA7 SER 112 H -0.16 0.13 -0.11 -0.55 8.46 7.77 1sjgA7 SER 112 HA -0.00 0.26 0.72 -0.75 4.49 4.72 1sjgA7 SER 112 HB2 -0.05 -0.01 -0.01 -0.04 3.95 3.83 1sjgA7 SER 112 HB3 -0.02 0.05 0.02 -0.04 3.93 3.94